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CIF file

# This CIF file was created by TO_anneal version 1.009

data_92_2_6891_bgbmin.cif
# energy = 0.573153
#FD = 31.43 T-atoms/1000 Angstroms^3

_cell_length_a           4.7343
_cell_length_b           4.7343
_cell_length_c           22.7094
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 21 2'
_symmetry_Int_Tables_number 92

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.58296 1.00000 0.06678
O O_12_1 0.87487 0.82203 0.06074
O O_12_2 0.70248 0.32870 0.07175
O O_12_3 0.11248 0.40229 0.12500
O O_12_4 0.39355 1.00000 0.00642
Si Si2 0.00000 0.50684 0.06098

_iza_sc_Energy_eV_TO2 = 0.573153

_iza_sc_FrameworkDensity = 31.434028

_iza_sc_avgTD10 = 918.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540 
1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540

loop_
_iza_sc_VertexSymbols
4.4.4.10_{20}.10_{6}.10_{12}
4.4.4.10_{20}.10_{6}.10_{12}

#MMJT_TO_anneal_parms 20 4.734310463 22.709442620 0.582962273 0.999999729 0.066776832 0.000000087 0.506835304 0.060984544 0.874865396 0.822030160 0.060738786 0.702477535 0.328698162 0.071750381 0.112479428 0.402294805 0.124996646 0.393548523 0.999999717 0.006422135 0.573153151
# Graph Descriptor
# 92
# 2
# 0 0 
# 4
# 0 3 1
# 0 4 1
# 0 9 1
# 0 14 1

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92_2_6891 Dupes Run TOTOPOL

CIF file